(4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

C45H59N3O19 — CID 157365573

IUPAC(4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(COC(=O)N4CCC(NC(=O)OCc5ccccc5)CC4)OC(C)(C)O[C@@H]23)O1.CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COC(=O)Oc4ccc([N+](=O)[O-])cc4)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C26H36N2O9.C19H23NO10/c1-24(2)34-19-15-33-26(21(20(19)35-24)36-25(3,4)37-26)16-32-23(30)28-12-10-18(11-13-28)27-22(29)31-14-17-8-6-5-7-9-17;1-17(2)27-13-9-25-19(15(14(13)28-17)29-18(3,4)30-19)10-24-16(21)26-12-7-5-11(6-8-12)20(22)23/h5-9,18-21H,10-16H2,1-4H3,(H,27,29);5-8,13-15H,9-10H2,1-4H3/t19-,20-,21+,26+;13-,14-,15+,19+/m11/s1
InChIKeyBJDFIXQNIRGTHG-PUXKDAPXSA-N
MW945.97 g/mol
LogP5.42
Rot. Bonds9

About (4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

(4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 157365573) has the molecular formula C45H59N3O19 and a molecular weight of 945.97 g/mol. Its IUPAC name is (4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
PubChem CID157365573
Molecular FormulaC45H59N3O19
Molecular Weight945.97 g/mol
Exact Mass945.37
IUPAC Name(4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(COC(=O)N4CCC(NC(=O)OCc5ccccc5)CC4)OC(C)(C)O[C@@H]23)O1.CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COC(=O)Oc4ccc([N+](=O)[O-])cc4)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C26H36N2O9.C19H23NO10/c1-24(2)34-19-15-33-26(21(20(19)35-24)36-25(3,4)37-26)16-32-23(30)28-12-10-18(11-13-28)27-22(29)31-14-17-8-6-5-7-9-17;1-17(2)27-13-9-25-19(15(14(13)28-17)29-18(3,4)30-19)10-24-16(21)26-12-7-5-11(6-8-12)20(22)23/h5-9,18-21H,10-16H2,1-4H3,(H,27,29);5-8,13-15H,9-10H2,1-4H3/t19-,20-,21+,26+;13-,14-,15+,19+/m11/s1
InChIKeyBJDFIXQNIRGTHG-PUXKDAPXSA-N
XLogP5.42
TPSA238.84 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.97
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
benzyl N-[[(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl]carbamate
CID 58649066
benzyl N-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl]carbamate
CID 78426760
benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate
CID 54036876
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
2-[[(1R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylcarbamoyl]benzoic acid
CID 89165543
2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylcarbamoyl]benzoic acid
CID 91302922
(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 18954401
benzyl N-[(3aS,7S,8aS)-5-hydroxy-2,2-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]dioxol-7-yl]carbamate
CID 10314893
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4,4,4-trifluoro-3-oxobutanoate
CID 11429428
benzyl 4-[[(2S)-2-aminopropanoyl]amino]piperidine-1-carboxylate
CID 66564858
[3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 146636369

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (CID 157365573) is (4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COC(=O)N4CCC(NC(=O)OCc5ccccc5)CC4)OC(C)(C)O[C@@H]23)O1.CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COC(=O)Oc4ccc([N+](=O)[O-])cc4)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of (4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The InChIKey is BJDFIXQNIRGTHG-PUXKDAPXSA-N. The full InChI is InChI=1S/C26H36N2O9.C19H23NO10/c1-24(2)34-19-15-33-26(21(20(19)35-24)36-25(3,4)37-26)16-32-23(30)28-12-10-18(11-13-28)27-22(29)31-14-17-8-6-5-7-9-17;1-17(2)27-13-9-25-19(15(14(13)28-17)29-18(3,4)30-19)10-24-16(21)26-12-7-5-11(6-8-12)20(22)23/h5-9,18-21H,10-16H2,1-4H3,(H,27,29);5-8,13-15H,9-10H2,1-4H3/t19-,20-,21+,26+;13-,14-,15+,19+/m11/s1.
What are the key properties of (4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
(4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 945.97 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 157365573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).